ISDA: 3ZDS

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: HMQ

IUPAC Name: 2-[(6R)-6-(dioxidanyl)-6-oxidanyl-3-oxidanylidene-cyclohexa-1,4-dien-1-yl]ethanoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1C=CCC=C1

InChI: InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h2-5H,1H2

InChI Key: WGHKKEJHRMUKDK-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C8 H8 O6

Molecular weight: 200.146

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 3

Rotatable Bonds: 5

Heavy Atoms: 14

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	[(6R)-6-hydroperoxy-6-hydroxy-3-oxocyclohexa-1,4-dien-1-yl]acetic acid
OpenEye OEToolkits	1.9.2	2-[(6R)-6-(dioxidanyl)-6-oxidanyl-3-oxidanylidene-cyclohexa-1,4-dien-1-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CC1=CC(=O)C=CC1(O)OO
InChI	InChI	1.03	InChI=1S/C8H8O6/c9-6-1-2-8(12,14-13)5(3-6)4-7(10)11/h1-3,12-13H,4H2,(H,10,11)/t8-/m1/s1
InChIKey	InChI	1.03	WRLJTDRVSAMRQB-MRVPVSSYSA-N
SMILES_CANONICAL	CACTVS	3.385	OO[C@]1(O)C=CC(=O)C=C1CC(O)=O
SMILES	CACTVS	3.385	OO[C]1(O)C=CC(=O)C=C1CC(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	C1=C[C@@](C(=CC1=O)CC(=O)O)(O)OO
SMILES	OpenEye OEToolkits	1.9.2	C1=CC(C(=CC1=O)CC(=O)O)(O)OO

Chemical Database Mapping

Database	Reference ID
PubChem	71620670
ZINC	ZINC000095921373